Full metadata record
DC FieldValueLanguage
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevD.01en
cml.methodRPBE1PBEen
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1933.24140453en
cml.energy.unitsEhen
cml.formula.genericCs8Nb6O19en
cml.calculationtypeGeometry optimization TSen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesO[Nb]1234[O-4]56[CsH-3]7[O-4]18[CsH-3]1[O-4]29[CsH-3]2[O-4]3%10[CsH-3]5[O-4]35[CsH-3]%11[O-4]%12%13[CsH-3]%14[O-4]7%15[Nb]63%12(O)[O-6]4367[Nb]8%154(O)[O-4]18[CsH-3]1[O-4]%144[Nb]%1334(O)[O-4]%113[CsH-3]%11[O-4]2([Nb]%10536O)[Nb]987(O)[O-4]1%114en
dc.contributor.authorSerapian, Stefano-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2016-09-19T13:52:26Z-
dc.date.accessioned2019-05-04T08:48:23Z-
dc.date.available2017-03-28T09:38:13Z-
dc.date.available2019-05-04T08:48:23Z-
dc.date.created2016-09-19T15:52:25.428+02:00-
dc.date.issued2016-09-19T15:52:25.428+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/384-
dc.descriptionOptimization and Frequencies-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Cs+ contac ion-pairing between hexaniobates and hexatantalates DOI: 10.1039/C6CP08454K Journal: PCCP*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-31-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2016-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/Cs8_Nb6 Optimization_and_Frequencies-
dc.typedataset-
dc.date.updated2016-09-19T13:52:26Z-
Appears in Collections:Cs+ contac ion-pairing between hexaniobates and hexatantalates

Actions:

View dataDownload geometry
Files in This Item:
File Description Size 
Cs8_Nb6O19_RPBE0_MWB60_D95_PCM_ener_opt_freq.com2.1 kBDownload
output.cml531.28 kBDownload
Referenced by:

Manuscript title: Cs+ contac ion-pairing between hexaniobates and hexatantalates

Journal: PCCP

DOI: 10.1039/C6CP08454K



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/384

Item files in Find  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License